3,3-bis(isocyanatomethyl)dithiane

C8H10N2O2S2 — CID 153316414

IUPAC3,3-bis(isocyanatomethyl)dithiane
SMILESO=C=NCC1(CN=C=O)CCCSS1
InChIInChI=1S/C8H10N2O2S2/c11-6-9-4-8(5-10-7-12)2-1-3-13-14-8/h1-5H2
InChIKeyGFSIPDPQGKYLBF-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.57
Rot. Bonds4

About 3,3-bis(isocyanatomethyl)dithiane

3,3-bis(isocyanatomethyl)dithiane (PubChem CID 153316414) has the molecular formula C8H10N2O2S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3,3-bis(isocyanatomethyl)dithiane.

Molecular Properties

Compound Name3,3-bis(isocyanatomethyl)dithiane
PubChem CID153316414
Molecular FormulaC8H10N2O2S2
Molecular Weight230.31 g/mol
Exact Mass230.02
IUPAC Name3,3-bis(isocyanatomethyl)dithiane
SMILESO=C=NCC1(CN=C=O)CCCSS1
InChIInChI=1S/C8H10N2O2S2/c11-6-9-4-8(5-10-7-12)2-1-3-13-14-8/h1-5H2
InChIKeyGFSIPDPQGKYLBF-UHFFFAOYSA-N
XLogP1.57
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(isocyanatomethyl)cyclobutane
CID 20575619
1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane
CID 87844214
1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane
CID 154237300
cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane
CID 87845812
[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium
CID 174429912
1-(isocyanatomethyl)-1-isocyanocyclohexane
CID 141279304
1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane
CID 19426414
1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one
CID 59169020
[1-(isocyanatomethyl)cyclohexyl] acetate
CID 87786975
3,5-bis(isocyanatomethyl)-1,4-thiaselenane
CID 20609248
2,2-bis(2-isocyanatoethyl)-1,3-dithiolane
CID 87478247
1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane
CID 151555324

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(isocyanatomethyl)dithiane?
The IUPAC name of 3,3-bis(isocyanatomethyl)dithiane (CID 153316414) is 3,3-bis(isocyanatomethyl)dithiane.
What is the SMILES notation for 3,3-bis(isocyanatomethyl)dithiane?
The canonical SMILES for 3,3-bis(isocyanatomethyl)dithiane is O=C=NCC1(CN=C=O)CCCSS1.
What is the InChIKey of 3,3-bis(isocyanatomethyl)dithiane?
The InChIKey is GFSIPDPQGKYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S2/c11-6-9-4-8(5-10-7-12)2-1-3-13-14-8/h1-5H2.
What are the key properties of 3,3-bis(isocyanatomethyl)dithiane?
3,3-bis(isocyanatomethyl)dithiane has a molecular weight of 230.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(isocyanatomethyl)dithiane is sourced from PubChem (CID 153316414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).